methyl 6-(3-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate

• ChemBase ID: 470500
• Molecular Formular: C20H21FN2O5S2
• Molecular Mass: 452.5195432
• Monoisotopic Mass: 452.087592
• SMILES: c1(S(=O)(=O)N2CCCC2)c(c2c(s1)CN(C(=O)c1cc(F)ccc1)CC2)C(=O)OC
• Canonical SMILES: COC(=O)c1c2CCN(Cc2sc1S(=O)(=O)N1CCCC1)C(=O)c1cccc(c1)F
• InChI: InChI=1S/C20H21FN2O5S2/c1-28-19(25)17-15-7-10-22(18(24)13-5-4-6-14(21)11-13)12-16(15)29-20(17)30(26,27)23-8-2-3-9-23/h4-6,11H,2-3,7-10,12H2,1H3
• InChIKey: PKMHWLGMIGUGMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-(3-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-(3-fluorobenzoyl)-2-(pyrrolidine-1-sulfonyl)-4H,5H,7H-thieno[2,3-c]pyridine-3-carboxylate
• Synonyms: methyl 6-(3-fluorobenzoyl)-2-(1-pyrrolidinylsulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7198365
• LogD (pH = 7.4): 2.7198365
• Log P: 2.7198365
• Molar Refractivity: 110.6358 cm^3
• Polarizability: 42.44391 Å^3
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.84
• LOG S: -3.93
• Polar Surface Area: 83.99 Å^2
• Rotatable Bonds: 3